(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide

C43H46BrN7O4 — CID 147779876

IUPAC(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCc1cccc(c1)COC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C43H46BrN7O4/c1-26-14-15-37(44)47-41(26)48-42(54)35-19-43-20-36(43)51(35)38(53)23-50-40-31(13-8-6-4-5-7-10-29-11-9-12-30(16-29)24-55-25-43)17-32(33-21-45-28(3)46-22-33)18-34(40)39(49-50)27(2)52/h9,11-12,14-18,21-22,35-36H,4-8,10,13,19-20,23-25H2,1-3H3,(H,47,48,54)/t35-,36+,43-/m0/s1
InChIKeyHHOSZOGHHQGIER-ANHWABQPSA-N
MW804.79 g/mol
LogP7.73
Rot. Bonds4

About (1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide

(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide (PubChem CID 147779876) has the molecular formula C43H46BrN7O4 and a molecular weight of 804.79 g/mol. Its IUPAC name is (1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide.

Molecular Properties

Compound Name(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide
PubChem CID147779876
Molecular FormulaC43H46BrN7O4
Molecular Weight804.79 g/mol
Exact Mass803.28
IUPAC Name(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCc1cccc(c1)COC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C43H46BrN7O4/c1-26-14-15-37(44)47-41(26)48-42(54)35-19-43-20-36(43)51(35)38(53)23-50-40-31(13-8-6-4-5-7-10-29-11-9-12-30(16-29)24-55-25-43)17-32(33-21-45-28(3)46-22-33)18-34(40)39(49-50)27(2)52/h9,11-12,14-18,21-22,35-36H,4-8,10,13,19-20,23-25H2,1-3H3,(H,47,48,54)/t35-,36+,43-/m0/s1
InChIKeyHHOSZOGHHQGIER-ANHWABQPSA-N
XLogP7.73
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.79
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide?
The IUPAC name of (1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide (CID 147779876) is (1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide.
What is the SMILES notation for (1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide?
The canonical SMILES for (1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCc1cccc(c1)COC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide?
The InChIKey is HHOSZOGHHQGIER-ANHWABQPSA-N. The full InChI is InChI=1S/C43H46BrN7O4/c1-26-14-15-37(44)47-41(26)48-42(54)35-19-43-20-36(43)51(35)38(53)23-50-40-31(13-8-6-4-5-7-10-29-11-9-12-30(16-29)24-55-25-43)17-32(33-21-45-28(3)46-22-33)18-34(40)39(49-50)27(2)52/h9,11-12,14-18,21-22,35-36H,4-8,10,13,19-20,23-25H2,1-3H3,(H,47,48,54)/t35-,36+,43-/m0/s1.
What are the key properties of (1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide?
(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide has a molecular weight of 804.79 g/mol, XLogP of 7.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide is sourced from PubChem (CID 147779876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).